4-amino-2-nitrobenzoic acid

• ChemBase ID: 34289
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: c1(cc(c(cc1)C(=O)O)[N+](=O)[O-])N
• Canonical SMILES: Nc1ccc(c(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H6N2O4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,8H2,(H,10,11)
• InChIKey: SAJYSJVBNGUWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-nitrobenzoic acid
• IUPAC Traditional name: 4-amino-2-nitrobenzoic acid
• Synonyms: 4-Amino-2-nitrobenzoic acid

Database IDs

• CAS Number: 610-36-6
• MDL Number: MFCD00189376
• PubChem SID: 160997596
• PubChem CID: 235713

CALCULATED PROPERTIES

• Acid pKa: 3.056901
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6920953
• LogD (pH = 7.4): -2.7288606
• Log P: 0.741887
• Molar Refractivity: 45.3393 cm^3
• Polarizability: 15.831839 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false